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TeRuSe

Alexandria ALEX

Alex-ID: agm005653573 · Space group: Fdd2 (#43)

Basic Information

Formula
TeRuSe
Alex-ID
agm005653573
Elements
3
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
254.16
ų
Cell a
6.4886
Å
Cell b
6.4886
Å
Cell c
7.3936
Å
α angle
108.82
°
β angle
108.82
°
γ angle
105.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeRuSe
Te
4.00 · 33.3%
Ru
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-0.3160
eV/atom
Corrected total energy
-67.4243
eV
Raw total energy
-67.4243
eV

Electronic Structure

Indirect band gap
0.3649
eV
Direct band gap
0.3649
eV
DOS at Fermi level
-0.2367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_497_spg43

Decomposition

Te2Ru RuSe2

Computed at

2023-06-18 10:37:27.872142

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653573).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005653573
data_agm005653573
_cell_length_a     6.48863
_cell_length_b     6.48863
_cell_length_c     7.39363
_cell_angle_alpha  108.81729
_cell_angle_beta   108.81731
_cell_angle_gamma  105.36228
_cell_volume       254.15572
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Te1 Te 0.67514 0.89103 0.14118 1.00000
  Te2 Te 0.28396 0.99985 0.35882 1.00000
  Te3 Te 0.64103 0.92514 0.64118 1.00000
  Te4 Te 0.74985 0.53396 0.85882 1.00000
  Ru1 Ru 0.97563 0.96529 0.51530 1.00000
  Ru2 Ru 0.21033 0.69999 0.98470 1.00000
  Ru3 Ru 0.44999 0.46033 0.48470 1.00000
  Ru4 Ru 0.71529 0.22563 0.01530 1.00000
  Se1 Se 0.13615 0.41473 0.62379 1.00000
  Se2 Se 0.16473 0.38615 0.12379 1.00000
  Se3 Se 0.26236 0.04094 0.87621 1.00000
  Se4 Se 0.79094 0.51236 0.37621 1.00000
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